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- Docking on PDBBind dataset
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Classroom Contents
Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design
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- 1 - Intro
- 2 - Flowsite: binding site design
- 3 - HarmonicFlow: flow matching generative models training
- 4 - 3D flow matching generative models training
- 5 - 3D flow matching generative models inference
- 6 - Making flow matching work for 3D structures
- 7 - Harmonic prior for multi-ligands
- 8 - Structure self-conditioning
- 9 - Docking on PDBBind dataset
- 10 - Extending HarmonicFlow to discrete residue types
- 11 - Recovering residue types of known binding sites
- 12 - Q+A
